Spektraris NMR
Withajardins E
Common Name: Withajardins E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O8/c1-23-7-5-15-13(9-20-28(36-20)21(31)17(29)10-19(30)26(15,28)4)14(23)6-8-27(23,34)16-11-24(2)22(32)35-18(16)12-25(24,3)33/h13-18,20-21,29,31,33-34H,5-12H2,1-4H3/t13-,14-,15-,16+,17-,18-,20+,21-,23-,24-,25?,26-,27-,28-/m0/s1
InChIKey: InChIKey=PYKZLKGGDMIAPY-HQTRQJQKSA-N
Formula: C28H40O8
Molecular Weight: 504.613475
Exact Mass: 504.272318
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Echeverri, F., Quinones, W., Torres, F., Cardona, G., Archbold, R., Luis, J.G., Gonzalez, A.G. Phytochemistry (1995) 40, 923-5
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (C) | 209.5 |
| 2 (CH2) | 42.5 |
| 3 (CH) | 67.6 |
| 4 (CH) | 68.8 |
| 5 (C) | 63.7 |
| 6 (CH) | 57.2 |
| 7 (CH2) | 31.2 |
| 8 (CH) | 29.5 |
| 9 (CH) | 41.8 |
| 10 (C) | 49.6 |
| 11 (CH2) | 20.3 |
| 12 (CH2) | 30.8 |
| 13 (C) | 47 |
| 14 (CH) | 48.9 |
| 15 (CH2) | 23.3 |
| 16 (CH2) | 34.7 |
| 17 (C) | 82.5 |
| 18 (CH3) | 15.1 |
| 19 (CH3) | 14.5 |
| 20 (CH) | 41.1 |
| 21 (CH2) | 26 |
| 22 (CH) | 76.4 |
| 23 (CH2) | 40.1 |
| 24 (C) | 69.6 |
| 25 (C) | 47.5 |
| 26 (C) | 177.2 |
| 27 (CH3) | 14.3 |
| 28 (CH3) | 27.2 |
